On Tue, Dec 15, 2009 at 9:40 AM, Eleanor Dodson <[email protected]>wrote:
> Yes, the PDB required format is H 32 - but the xHM symbol is: 'R 3 2 :H' > > I guess the PHENIX group are trying to pressurise the wwwPDB to change.. > You'd have to ask Ralf. Besides, it isn't just PHENIX/CCTBX that uses this notation: http://www.biop.ox.ac.uk/coot/doc/coot.html 'Coot uses the space group on the “CRYST1” line of the pdb file. The space group should be one of the xHM symbols listed (for example) in the CCP4 dictionary file syminfo.lib. So, for example,"R 3 2 :H" should be used in preference to "H32".' And indeed: nat> grep "R 3 2 :H" /usr/local/ccp4-6.1.2/lib/data/syminfo.lib symbol xHM 'R 3 2 :H'
